REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gvm_1_B DATA FIRST_RESID 4 DATA SEQUENCE QIKLTPEELR SSAQKYTAGS QQVTEVLNLL TQEQAVIDEN WDGSTFDSFE DATA SEQUENCE AQFNELSPKI TEFAQLLEDI NQQLLKVADI IEQTDADIAS QISG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 4 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 4 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 5 I N 3.122 123.691 120.570 -0.001 0.000 2.307 5 I HA 0.219 4.388 4.170 -0.001 0.000 0.287 5 I C 0.406 176.523 176.117 0.001 0.000 1.054 5 I CA -0.170 61.129 61.300 -0.001 0.000 1.218 5 I CB 1.185 39.183 38.000 -0.004 0.000 1.398 5 I HN 0.157 nan 8.210 nan 0.000 0.475 6 K N 5.033 125.435 120.400 0.003 0.000 2.296 6 K HA 0.124 4.443 4.320 -0.001 0.000 0.200 6 K C 0.364 176.967 176.600 0.005 0.000 1.048 6 K CA 0.659 56.948 56.287 0.004 0.000 0.966 6 K CB 0.126 32.629 32.500 0.005 0.000 0.754 6 K HN 0.498 nan 8.250 nan 0.000 0.466 7 L N 2.947 124.174 121.223 0.006 0.000 2.360 7 L HA 0.050 4.390 4.340 -0.001 0.000 0.276 7 L C 0.900 177.773 176.870 0.005 0.000 1.121 7 L CA -0.516 54.329 54.840 0.008 0.000 0.845 7 L CB 0.575 42.640 42.059 0.011 0.000 1.143 7 L HN 0.202 nan 8.230 nan 0.000 0.452 8 T N 0.256 114.813 114.554 0.006 0.000 2.813 8 T HA 0.151 4.500 4.350 -0.001 0.000 0.297 8 T C -1.790 172.912 174.700 0.004 0.000 1.036 8 T CA -1.473 60.630 62.100 0.004 0.000 1.044 8 T CB 0.908 69.779 68.868 0.005 0.000 0.993 8 T HN 0.345 nan 8.240 nan 0.000 0.535 9 P HA -0.081 nan 4.420 nan 0.000 0.216 9 P C 1.457 178.760 177.300 0.005 0.000 1.150 9 P CA 1.039 64.140 63.100 0.002 0.000 0.837 9 P CB 0.070 31.770 31.700 0.000 0.000 0.786 10 E N 0.000 120.204 120.200 0.006 0.000 2.072 10 E HA -0.200 4.150 4.350 -0.001 0.000 0.191 10 E C 1.764 178.371 176.600 0.012 0.000 0.985 10 E CA 0.984 57.389 56.400 0.008 0.000 0.801 10 E CB -0.149 29.555 29.700 0.007 0.000 0.750 10 E HN 0.285 nan 8.360 nan 0.000 0.452 11 E N 0.328 120.536 120.200 0.012 0.000 2.106 11 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 11 E C 2.235 178.850 176.600 0.024 0.000 0.984 11 E CA 0.767 57.177 56.400 0.018 0.000 0.806 11 E CB 0.008 29.718 29.700 0.016 0.000 0.750 11 E HN 0.297 nan 8.360 nan 0.000 0.458 12 L N 0.347 121.581 121.223 0.018 0.000 2.093 12 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 12 L C 2.472 179.357 176.870 0.024 0.000 1.085 12 L CA 1.155 56.006 54.840 0.018 0.000 0.755 12 L CB -0.176 41.885 42.059 0.003 0.000 0.904 12 L HN 0.017 nan 8.230 nan 0.000 0.435 13 R N -1.115 119.397 120.500 0.020 0.000 2.115 13 R HA -0.098 4.241 4.340 -0.001 0.000 0.226 13 R C 2.606 178.925 176.300 0.033 0.000 1.100 13 R CA 1.194 57.307 56.100 0.021 0.000 0.980 13 R CB -0.301 30.007 30.300 0.013 0.000 0.875 13 R HN 0.207 nan 8.270 nan 0.000 0.445 14 S N -0.038 115.681 115.700 0.031 0.000 2.368 14 S HA -0.167 4.302 4.470 -0.001 0.000 0.225 14 S C 2.062 176.693 174.600 0.052 0.000 1.030 14 S CA 1.855 60.074 58.200 0.032 0.000 0.999 14 S CB -0.211 63.003 63.200 0.024 0.000 0.844 14 S HN 0.292 nan 8.310 nan 0.000 0.459 15 S N 0.535 116.281 115.700 0.077 0.000 2.368 15 S HA 0.051 4.521 4.470 -0.001 0.000 0.224 15 S C 2.128 176.875 174.600 0.245 0.000 1.029 15 S CA 1.298 59.585 58.200 0.145 0.000 0.988 15 S CB -0.792 62.509 63.200 0.168 0.000 0.838 15 S HN 0.702 nan 8.310 nan 0.000 0.462 16 A N 0.865 123.786 122.820 0.167 0.000 1.940 16 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 16 A C 2.085 179.757 177.584 0.147 0.000 1.176 16 A CA 2.139 54.269 52.037 0.155 0.000 0.631 16 A CB -0.985 18.044 19.000 0.048 0.000 0.814 16 A HN 0.589 nan 8.150 nan 0.000 0.446 17 Q N 0.188 120.040 119.800 0.087 0.000 2.170 17 Q HA -0.126 4.213 4.340 -0.001 0.000 0.203 17 Q C 1.821 177.843 176.000 0.037 0.000 0.976 17 Q CA 2.140 57.973 55.803 0.050 0.000 0.858 17 Q CB -0.320 28.435 28.738 0.028 0.000 0.907 17 Q HN 0.708 nan 8.270 nan 0.000 0.433 18 K N -1.273 119.142 120.400 0.026 0.000 2.103 18 K HA -0.120 4.200 4.320 -0.001 0.000 0.204 18 K C 1.979 178.506 176.600 -0.123 0.000 1.052 18 K CA 1.270 57.516 56.287 -0.068 0.000 0.945 18 K CB -0.186 32.231 32.500 -0.138 0.000 0.722 18 K HN 0.254 nan 8.250 nan 0.000 0.443 19 Y N 0.657 120.937 120.300 -0.035 0.000 2.181 19 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 19 Y C 2.839 178.699 175.900 -0.065 0.000 1.146 19 Y CA 1.497 59.561 58.100 -0.060 0.000 1.164 19 Y CB -0.463 37.957 38.460 -0.067 0.000 0.982 19 Y HN 0.046 nan 8.280 nan 0.000 0.515 20 T N -0.765 113.851 114.554 0.103 0.000 2.942 20 T HA -0.057 4.292 4.350 -0.001 0.000 0.265 20 T C 2.102 176.811 174.700 0.014 0.000 1.062 20 T CA 0.994 63.120 62.100 0.044 0.000 1.139 20 T CB -0.377 68.511 68.868 0.035 0.000 0.883 20 T HN 0.375 nan 8.240 nan 0.000 0.468 21 A N 0.661 123.484 122.820 0.005 0.000 1.898 21 A HA 0.196 4.516 4.320 -0.001 0.000 0.216 21 A C 2.556 180.132 177.584 -0.014 0.000 1.181 21 A CA 1.847 53.880 52.037 -0.006 0.000 0.620 21 A CB -1.351 17.643 19.000 -0.011 0.000 0.819 21 A HN 0.557 nan 8.150 nan 0.000 0.442 22 G N -0.773 108.006 108.800 -0.035 0.000 2.418 22 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 22 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 22 G C 1.930 176.816 174.900 -0.023 0.000 1.158 22 G CA 1.531 46.608 45.100 -0.038 0.000 0.771 22 G HN 0.569 nan 8.290 nan 0.000 0.545 23 S N -0.064 115.613 115.700 -0.038 0.000 2.359 23 S HA -0.262 4.208 4.470 -0.001 0.000 0.223 23 S C 2.380 176.978 174.600 -0.003 0.000 1.039 23 S CA 2.228 60.405 58.200 -0.038 0.000 1.042 23 S CB -0.428 62.752 63.200 -0.034 0.000 0.915 23 S HN 0.562 nan 8.310 nan 0.000 0.439 24 Q N -0.044 119.757 119.800 0.002 0.000 2.084 24 Q HA -0.199 4.141 4.340 -0.001 0.000 0.202 24 Q C 2.348 178.359 176.000 0.019 0.000 0.978 24 Q CA 1.867 57.676 55.803 0.011 0.000 0.844 24 Q CB -0.267 28.476 28.738 0.009 0.000 0.898 24 Q HN 0.770 nan 8.270 nan 0.000 0.426 25 Q N -0.594 119.217 119.800 0.018 0.000 2.079 25 Q HA -0.121 4.219 4.340 -0.001 0.000 0.200 25 Q C 1.995 178.019 176.000 0.040 0.000 0.974 25 Q CA 1.535 57.353 55.803 0.025 0.000 0.840 25 Q CB 0.119 28.869 28.738 0.019 0.000 0.898 25 Q HN 0.297 nan 8.270 nan 0.000 0.430 26 V N 0.276 120.221 119.914 0.052 0.000 2.295 26 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 26 V C 2.209 178.341 176.094 0.064 0.000 1.049 26 V CA 2.227 64.574 62.300 0.078 0.000 1.024 26 V CB -0.808 31.099 31.823 0.140 0.000 0.648 26 V HN 0.499 nan 8.190 nan 0.000 0.447 27 T N -0.657 113.928 114.554 0.052 0.000 2.788 27 T HA -0.245 4.105 4.350 -0.001 0.000 0.268 27 T C 1.851 176.580 174.700 0.048 0.000 1.044 27 T CA 1.775 63.904 62.100 0.047 0.000 1.139 27 T CB -0.222 68.668 68.868 0.035 0.000 0.867 27 T HN 0.664 nan 8.240 nan 0.000 0.454 28 E N 0.543 120.769 120.200 0.043 0.000 2.058 28 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 28 E C 2.189 178.822 176.600 0.054 0.000 0.997 28 E CA 1.208 57.633 56.400 0.043 0.000 0.801 28 E CB -0.120 29.600 29.700 0.033 0.000 0.746 28 E HN 0.271 nan 8.360 nan 0.000 0.450 29 V N 1.250 121.197 119.914 0.056 0.000 2.295 29 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 29 V C 2.480 178.633 176.094 0.098 0.000 1.049 29 V CA 1.595 63.936 62.300 0.068 0.000 1.024 29 V CB -0.568 31.290 31.823 0.058 0.000 0.648 29 V HN 0.353 nan 8.190 nan 0.000 0.447 30 L N 0.883 122.157 121.223 0.085 0.000 2.012 30 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 30 L C 2.174 179.142 176.870 0.163 0.000 1.073 30 L CA 2.085 56.990 54.840 0.109 0.000 0.748 30 L CB -0.968 41.124 42.059 0.056 0.000 0.891 30 L HN 0.315 nan 8.230 nan 0.000 0.431 31 N N -0.682 118.084 118.700 0.110 0.000 2.142 31 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 31 N C 1.824 177.390 175.510 0.093 0.000 1.023 31 N CA 1.147 54.256 53.050 0.097 0.000 0.852 31 N CB -0.469 38.057 38.487 0.065 0.000 0.998 31 N HN 0.272 nan 8.380 nan 0.000 0.424 32 L N 1.032 122.306 121.223 0.085 0.000 2.027 32 L HA -0.005 4.334 4.340 -0.001 0.000 0.206 32 L C 1.799 178.714 176.870 0.075 0.000 1.074 32 L CA 1.363 56.243 54.840 0.066 0.000 0.745 32 L CB -0.817 41.276 42.059 0.057 0.000 0.898 32 L HN 0.155 nan 8.230 nan 0.000 0.433 33 L N -1.347 119.954 121.223 0.129 0.000 2.418 33 L HA -0.095 4.244 4.340 -0.001 0.000 0.218 33 L C 2.280 179.186 176.870 0.059 0.000 1.125 33 L CA 0.525 55.444 54.840 0.132 0.000 0.835 33 L CB -0.608 41.606 42.059 0.259 0.000 0.953 33 L HN 0.201 nan 8.230 nan 0.000 0.454 34 T N -0.859 113.803 114.554 0.180 0.000 2.788 34 T HA -0.167 4.182 4.350 -0.001 0.000 0.268 34 T C 1.942 176.624 174.700 -0.030 0.000 1.044 34 T CA 1.082 63.228 62.100 0.077 0.000 1.139 34 T CB -0.042 68.951 68.868 0.208 0.000 0.867 34 T HN 0.246 nan 8.240 nan 0.000 0.454 35 Q N 0.672 120.475 119.800 0.006 0.000 2.119 35 Q HA -0.014 4.325 4.340 -0.001 0.000 0.201 35 Q C 2.394 178.369 176.000 -0.042 0.000 0.972 35 Q CA 0.969 56.765 55.803 -0.011 0.000 0.847 35 Q CB -0.292 28.450 28.738 0.006 0.000 0.903 35 Q HN 0.443 nan 8.270 nan 0.000 0.433 36 E N 0.624 120.794 120.200 -0.050 0.000 2.077 36 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 36 E C 1.962 178.491 176.600 -0.117 0.000 0.989 36 E CA 0.707 57.065 56.400 -0.069 0.000 0.800 36 E CB 0.022 29.692 29.700 -0.050 0.000 0.746 36 E HN 0.333 nan 8.360 nan 0.000 0.452 37 Q N 0.060 119.743 119.800 -0.195 0.000 2.112 37 Q HA -0.137 4.202 4.340 -0.001 0.000 0.206 37 Q C 2.080 178.009 176.000 -0.118 0.000 0.987 37 Q CA 1.547 57.218 55.803 -0.218 0.000 0.858 37 Q CB -0.407 28.047 28.738 -0.473 0.000 0.905 37 Q HN 0.258 nan 8.270 nan 0.000 0.420 38 A N 0.175 122.939 122.820 -0.093 0.000 1.930 38 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 38 A C 2.450 180.008 177.584 -0.043 0.000 1.175 38 A CA 1.225 53.233 52.037 -0.048 0.000 0.627 38 A CB -0.519 18.464 19.000 -0.029 0.000 0.815 38 A HN 0.203 nan 8.150 nan 0.000 0.443 39 V N 0.279 120.160 119.914 -0.055 0.000 2.295 39 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 39 V C 2.412 178.469 176.094 -0.063 0.000 1.049 39 V CA 2.148 64.417 62.300 -0.051 0.000 1.024 39 V CB -0.668 31.123 31.823 -0.054 0.000 0.648 39 V HN 0.580 nan 8.190 nan 0.000 0.447 40 I N 0.160 120.663 120.570 -0.111 0.000 2.252 40 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 40 I C 2.371 178.439 176.117 -0.082 0.000 1.102 40 I CA 1.923 63.124 61.300 -0.165 0.000 1.385 40 I CB -0.461 37.269 38.000 -0.450 0.000 1.064 40 I HN 0.362 nan 8.210 nan 0.000 0.414 41 D N 0.998 121.363 120.400 -0.058 0.000 2.116 41 D HA -0.292 4.347 4.640 -0.001 0.000 0.193 41 D C 2.028 178.346 176.300 0.029 0.000 0.998 41 D CA 1.556 55.560 54.000 0.006 0.000 0.836 41 D CB 0.026 40.836 40.800 0.016 0.000 0.951 41 D HN 0.227 nan 8.370 nan 0.000 0.449 42 E N -0.241 119.967 120.200 0.014 0.000 2.208 42 E HA -0.041 4.309 4.350 -0.001 0.000 0.193 42 E C 0.953 177.573 176.600 0.034 0.000 0.988 42 E CA 1.010 57.422 56.400 0.020 0.000 0.828 42 E CB -0.103 29.600 29.700 0.004 0.000 0.763 42 E HN 0.275 nan 8.360 nan 0.000 0.478 43 N N -0.690 118.033 118.700 0.040 0.000 2.204 43 N HA 0.014 4.753 4.740 -0.001 0.000 0.219 43 N C -0.946 174.621 175.510 0.094 0.000 1.151 43 N CA -0.008 53.062 53.050 0.034 0.000 0.867 43 N CB 0.502 38.980 38.487 -0.016 0.000 1.043 43 N HN 0.143 nan 8.380 nan 0.000 0.516 44 W N 2.937 124.192 121.300 -0.076 0.000 2.533 44 W HA 0.315 4.974 4.660 -0.001 0.000 0.291 44 W C -1.188 175.321 176.519 -0.017 0.000 1.013 44 W CA -1.096 56.214 57.345 -0.059 0.000 1.436 44 W CB -0.015 29.380 29.460 -0.108 0.000 1.291 44 W HN -0.141 nan 8.180 nan 0.000 0.396 45 D N 2.206 122.818 120.400 0.354 0.000 2.382 45 D HA 0.481 5.121 4.640 -0.001 0.000 0.240 45 D C 1.035 177.452 176.300 0.195 0.000 1.146 45 D CA 1.646 55.767 54.000 0.202 0.000 0.897 45 D CB 1.203 42.084 40.800 0.135 0.000 1.197 45 D HN 0.597 nan 8.370 nan 0.000 0.432 46 G N 0.331 109.181 108.800 0.084 0.000 2.610 46 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.304 46 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.304 46 G C 0.362 175.240 174.900 -0.038 0.000 1.309 46 G CA 0.142 45.267 45.100 0.042 0.000 0.906 46 G HN 0.725 nan 8.290 nan 0.000 0.521 47 S N -2.050 113.619 115.700 -0.053 0.000 2.559 47 S HA 0.271 4.740 4.470 -0.001 0.000 0.226 47 S C 1.869 176.385 174.600 -0.140 0.000 1.000 47 S CA 1.286 59.436 58.200 -0.084 0.000 0.948 47 S CB 0.445 63.615 63.200 -0.050 0.000 0.870 47 S HN 1.087 nan 8.310 nan 0.000 0.497 48 T N 1.633 116.075 114.554 -0.187 0.000 2.720 48 T HA -0.034 4.316 4.350 -0.001 0.000 0.268 48 T C 0.834 175.357 174.700 -0.295 0.000 1.037 48 T CA 1.368 63.343 62.100 -0.208 0.000 1.144 48 T CB -0.485 68.302 68.868 -0.135 0.000 0.864 48 T HN 0.528 nan 8.240 nan 0.000 0.444 49 F N 1.422 120.981 119.950 -0.652 0.000 2.773 49 F HA 0.168 4.694 4.527 -0.001 0.000 0.304 49 F C 1.178 176.849 175.800 -0.216 0.000 1.129 49 F CA -0.433 57.286 58.000 -0.469 0.000 1.378 49 F CB -0.177 38.421 39.000 -0.671 0.000 1.095 49 F HN -0.018 nan 8.300 nan 0.000 0.565 50 D N -0.816 119.471 120.400 -0.187 0.000 2.178 50 D HA -0.183 4.457 4.640 -0.001 0.000 0.201 50 D C 2.481 178.658 176.300 -0.205 0.000 0.980 50 D CA 1.330 55.242 54.000 -0.147 0.000 0.842 50 D CB -0.167 40.567 40.800 -0.110 0.000 0.948 50 D HN 0.245 nan 8.370 nan 0.000 0.472 51 S N -0.877 114.640 115.700 -0.305 0.000 2.355 51 S HA -0.127 4.342 4.470 -0.001 0.000 0.222 51 S C 1.809 176.183 174.600 -0.377 0.000 1.031 51 S CA 0.651 58.644 58.200 -0.345 0.000 0.993 51 S CB -0.360 62.577 63.200 -0.440 0.000 0.859 51 S HN 0.083 nan 8.310 nan 0.000 0.453 52 F N 2.145 121.796 119.950 -0.497 0.000 2.171 52 F HA 0.015 4.542 4.527 -0.001 0.000 0.300 52 F C 2.477 178.049 175.800 -0.380 0.000 1.090 52 F CA 1.411 59.066 58.000 -0.576 0.000 1.293 52 F CB -0.802 37.468 39.000 -1.218 0.000 1.013 52 F HN 0.413 nan 8.300 nan 0.000 0.486 53 E N 0.272 120.347 120.200 -0.207 0.000 2.051 53 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 53 E C 2.354 178.987 176.600 0.055 0.000 0.991 53 E CA 1.165 57.561 56.400 -0.007 0.000 0.799 53 E CB -0.214 29.503 29.700 0.027 0.000 0.748 53 E HN 0.276 nan 8.360 nan 0.000 0.449 54 A N 0.873 123.687 122.820 -0.011 0.000 1.877 54 A HA -0.247 4.072 4.320 -0.001 0.000 0.216 54 A C 2.131 179.735 177.584 0.033 0.000 1.186 54 A CA 1.764 53.803 52.037 0.003 0.000 0.620 54 A CB -0.623 18.351 19.000 -0.044 0.000 0.822 54 A HN 0.376 nan 8.150 nan 0.000 0.443 55 Q N -1.919 117.893 119.800 0.021 0.000 2.084 55 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 55 Q C 1.942 178.002 176.000 0.100 0.000 0.978 55 Q CA 1.654 57.480 55.803 0.040 0.000 0.844 55 Q CB -0.312 28.451 28.738 0.041 0.000 0.898 55 Q HN 0.726 nan 8.270 nan 0.000 0.426 56 F N 1.961 121.919 119.950 0.013 0.000 2.102 56 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 56 F C 1.739 177.552 175.800 0.022 0.000 1.105 56 F CA 1.345 59.362 58.000 0.029 0.000 1.239 56 F CB -0.106 38.925 39.000 0.052 0.000 0.991 56 F HN 0.038 nan 8.300 nan 0.000 0.474 57 N N 0.492 119.376 118.700 0.307 0.000 2.188 57 N HA -0.186 4.553 4.740 -0.001 0.000 0.184 57 N C 1.801 177.352 175.510 0.068 0.000 1.018 57 N CA 1.397 54.566 53.050 0.199 0.000 0.858 57 N CB -0.503 38.073 38.487 0.149 0.000 0.989 57 N HN 0.503 nan 8.380 nan 0.000 0.426 58 E N 0.743 120.965 120.200 0.037 0.000 2.072 58 E HA -0.032 4.317 4.350 -0.001 0.000 0.191 58 E C 1.801 178.381 176.600 -0.034 0.000 0.985 58 E CA 0.856 57.256 56.400 -0.000 0.000 0.801 58 E CB -0.143 29.553 29.700 -0.006 0.000 0.750 58 E HN 0.276 nan 8.360 nan 0.000 0.452 59 L N 0.079 121.258 121.223 -0.074 0.000 2.179 59 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 59 L C 2.604 179.386 176.870 -0.146 0.000 1.096 59 L CA 0.797 55.566 54.840 -0.119 0.000 0.779 59 L CB -0.464 41.499 42.059 -0.160 0.000 0.922 59 L HN 0.196 nan 8.230 nan 0.000 0.443 60 S N 0.615 116.203 115.700 -0.187 0.000 2.378 60 S HA -0.157 4.312 4.470 -0.001 0.000 0.229 60 S C -0.359 174.204 174.600 -0.062 0.000 1.052 60 S CA 2.105 60.206 58.200 -0.164 0.000 1.084 60 S CB -0.899 62.256 63.200 -0.075 0.000 0.950 60 S HN 0.208 nan 8.310 nan 0.000 0.440 61 P HA -0.050 nan 4.420 nan 0.000 0.218 61 P C 1.159 178.461 177.300 0.003 0.000 1.149 61 P CA 1.133 64.232 63.100 -0.002 0.000 0.817 61 P CB -0.082 31.620 31.700 0.003 0.000 0.785 62 K N -0.700 119.692 120.400 -0.013 0.000 2.155 62 K HA 0.003 4.323 4.320 -0.001 0.000 0.203 62 K C 1.910 178.529 176.600 0.032 0.000 1.052 62 K CA 0.942 57.231 56.287 0.002 0.000 0.948 62 K CB -0.813 31.667 32.500 -0.033 0.000 0.728 62 K HN 0.196 nan 8.250 nan 0.000 0.448 63 I N 1.301 121.870 120.570 -0.003 0.000 2.252 63 I HA -0.161 4.009 4.170 -0.001 0.000 0.245 63 I C 2.028 178.203 176.117 0.096 0.000 1.102 63 I CA 1.293 62.615 61.300 0.037 0.000 1.385 63 I CB -1.618 36.356 38.000 -0.043 0.000 1.064 63 I HN 0.086 nan 8.210 nan 0.000 0.414 64 T N 0.886 115.471 114.554 0.052 0.000 2.746 64 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 64 T C 1.804 176.543 174.700 0.065 0.000 1.039 64 T CA 1.406 63.538 62.100 0.052 0.000 1.142 64 T CB -0.163 68.725 68.868 0.034 0.000 0.866 64 T HN 0.417 nan 8.240 nan 0.000 0.444 65 E N 0.136 120.382 120.200 0.076 0.000 2.077 65 E HA -0.077 4.272 4.350 -0.001 0.000 0.193 65 E C 1.847 178.519 176.600 0.120 0.000 0.989 65 E CA 0.886 57.333 56.400 0.079 0.000 0.800 65 E CB -0.272 29.472 29.700 0.075 0.000 0.746 65 E HN 0.510 nan 8.360 nan 0.000 0.452 66 F N 1.399 121.349 119.950 -0.001 0.000 2.102 66 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 66 F C 2.311 178.123 175.800 0.019 0.000 1.105 66 F CA 1.369 59.374 58.000 0.009 0.000 1.239 66 F CB -0.089 38.911 39.000 -0.000 0.000 0.991 66 F HN -0.024 nan 8.300 nan 0.000 0.474 67 A N -0.362 122.476 122.820 0.030 0.000 1.940 67 A HA -0.285 4.034 4.320 -0.001 0.000 0.219 67 A C 2.005 179.537 177.584 -0.087 0.000 1.176 67 A CA 1.900 53.898 52.037 -0.065 0.000 0.631 67 A CB -0.929 18.084 19.000 0.022 0.000 0.814 67 A HN 0.536 nan 8.150 nan 0.000 0.446 68 Q N -0.674 119.101 119.800 -0.041 0.000 2.119 68 Q HA -0.087 4.253 4.340 -0.001 0.000 0.201 68 Q C 1.856 177.817 176.000 -0.065 0.000 0.972 68 Q CA 1.548 57.329 55.803 -0.037 0.000 0.847 68 Q CB -0.503 28.229 28.738 -0.010 0.000 0.903 68 Q HN 0.537 nan 8.270 nan 0.000 0.433 69 L N -0.430 120.742 121.223 -0.085 0.000 1.989 69 L HA -0.163 4.176 4.340 -0.001 0.000 0.211 69 L C 1.757 178.541 176.870 -0.144 0.000 1.071 69 L CA 1.627 56.406 54.840 -0.101 0.000 0.749 69 L CB -0.899 41.112 42.059 -0.079 0.000 0.890 69 L HN 0.305 nan 8.230 nan 0.000 0.431 70 L N -0.044 121.039 121.223 -0.234 0.000 2.013 70 L HA -0.243 4.097 4.340 -0.001 0.000 0.212 70 L C 2.686 179.533 176.870 -0.039 0.000 1.073 70 L CA 2.156 56.922 54.840 -0.122 0.000 0.753 70 L CB -1.322 40.598 42.059 -0.231 0.000 0.890 70 L HN 0.522 nan 8.230 nan 0.000 0.432 71 E N -0.489 119.675 120.200 -0.059 0.000 2.106 71 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 71 E C 1.753 178.321 176.600 -0.053 0.000 0.984 71 E CA 1.284 57.663 56.400 -0.035 0.000 0.806 71 E CB -0.128 29.554 29.700 -0.029 0.000 0.750 71 E HN 0.426 nan 8.360 nan 0.000 0.458 72 D N 0.018 120.377 120.400 -0.068 0.000 2.144 72 D HA -0.120 4.519 4.640 -0.001 0.000 0.199 72 D C 1.999 178.232 176.300 -0.112 0.000 0.984 72 D CA 1.036 54.992 54.000 -0.074 0.000 0.834 72 D CB -0.162 40.599 40.800 -0.065 0.000 0.955 72 D HN 0.323 nan 8.370 nan 0.000 0.465 73 I N 0.957 121.426 120.570 -0.168 0.000 2.179 73 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 73 I C 2.192 178.137 176.117 -0.288 0.000 1.088 73 I CA 0.912 62.032 61.300 -0.300 0.000 1.357 73 I CB -0.256 37.416 38.000 -0.547 0.000 1.051 73 I HN -0.031 nan 8.210 nan 0.000 0.409 74 N N 0.760 119.348 118.700 -0.186 0.000 2.036 74 N HA -0.275 4.465 4.740 -0.001 0.000 0.195 74 N C 1.903 177.371 175.510 -0.071 0.000 1.037 74 N CA 1.777 54.779 53.050 -0.079 0.000 0.855 74 N CB -0.083 38.409 38.487 0.009 0.000 1.033 74 N HN 0.215 nan 8.380 nan 0.000 0.423 75 Q N -0.551 119.211 119.800 -0.064 0.000 2.124 75 Q HA -0.103 4.236 4.340 -0.001 0.000 0.202 75 Q C 1.904 177.870 176.000 -0.056 0.000 0.977 75 Q CA 1.100 56.875 55.803 -0.048 0.000 0.850 75 Q CB -0.257 28.458 28.738 -0.040 0.000 0.901 75 Q HN 0.597 nan 8.270 nan 0.000 0.429 76 Q N 0.345 120.098 119.800 -0.078 0.000 2.083 76 Q HA 0.006 4.345 4.340 -0.001 0.000 0.198 76 Q C 2.389 178.345 176.000 -0.074 0.000 0.969 76 Q CA 0.682 56.440 55.803 -0.074 0.000 0.838 76 Q CB -0.352 28.333 28.738 -0.087 0.000 0.900 76 Q HN 0.381 nan 8.270 nan 0.000 0.436 77 L N 0.245 121.409 121.223 -0.098 0.000 2.079 77 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 77 L C 2.388 179.233 176.870 -0.042 0.000 1.081 77 L CA 0.963 55.757 54.840 -0.077 0.000 0.752 77 L CB -0.539 41.464 42.059 -0.094 0.000 0.896 77 L HN 0.191 nan 8.230 nan 0.000 0.433 78 L N -0.796 120.405 121.223 -0.036 0.000 2.093 78 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 78 L C 2.754 179.611 176.870 -0.021 0.000 1.085 78 L CA 0.955 55.782 54.840 -0.021 0.000 0.755 78 L CB -0.485 41.564 42.059 -0.017 0.000 0.904 78 L HN 0.188 nan 8.230 nan 0.000 0.435 79 K N -0.043 120.341 120.400 -0.026 0.000 2.025 79 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 79 K C 2.118 178.705 176.600 -0.021 0.000 1.049 79 K CA 1.031 57.304 56.287 -0.023 0.000 0.933 79 K CB -0.555 31.930 32.500 -0.026 0.000 0.714 79 K HN 0.138 nan 8.250 nan 0.000 0.438 80 V N 1.654 121.552 119.914 -0.026 0.000 2.343 80 V HA -0.218 3.902 4.120 -0.001 0.000 0.247 80 V C 2.463 178.547 176.094 -0.017 0.000 1.051 80 V CA 1.861 64.147 62.300 -0.023 0.000 1.036 80 V CB -0.774 31.032 31.823 -0.029 0.000 0.654 80 V HN 0.275 nan 8.190 nan 0.000 0.451 81 A N -0.220 122.591 122.820 -0.016 0.000 1.940 81 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 81 A C 2.001 179.580 177.584 -0.008 0.000 1.176 81 A CA 2.117 54.148 52.037 -0.010 0.000 0.631 81 A CB -0.573 18.423 19.000 -0.007 0.000 0.814 81 A HN 0.536 nan 8.150 nan 0.000 0.446 82 D N -0.104 120.291 120.400 -0.009 0.000 2.117 82 D HA -0.079 4.561 4.640 -0.001 0.000 0.198 82 D C 1.895 178.190 176.300 -0.007 0.000 0.982 82 D CA 0.990 54.985 54.000 -0.007 0.000 0.828 82 D CB -0.314 40.481 40.800 -0.008 0.000 0.967 82 D HN 0.511 nan 8.370 nan 0.000 0.464 83 I N 0.791 121.356 120.570 -0.009 0.000 2.127 83 I HA -0.267 3.902 4.170 -0.001 0.000 0.241 83 I C 2.401 178.514 176.117 -0.007 0.000 1.075 83 I CA 0.951 62.246 61.300 -0.008 0.000 1.334 83 I CB -0.194 37.800 38.000 -0.010 0.000 1.040 83 I HN -0.029 nan 8.210 nan 0.000 0.405 84 I N 0.377 120.943 120.570 -0.007 0.000 2.286 84 I HA -0.297 3.872 4.170 -0.001 0.000 0.248 84 I C 2.588 178.702 176.117 -0.004 0.000 1.115 84 I CA 1.364 62.661 61.300 -0.005 0.000 1.392 84 I CB -0.399 37.598 38.000 -0.005 0.000 1.065 84 I HN 0.321 nan 8.210 nan 0.000 0.418 85 E N 0.817 121.015 120.200 -0.004 0.000 2.058 85 E HA -0.340 4.009 4.350 -0.001 0.000 0.194 85 E C 2.172 178.771 176.600 -0.003 0.000 0.997 85 E CA 1.627 58.025 56.400 -0.003 0.000 0.801 85 E CB -0.007 29.692 29.700 -0.002 0.000 0.746 85 E HN 0.309 nan 8.360 nan 0.000 0.450 86 Q N 0.138 119.936 119.800 -0.003 0.000 2.084 86 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 86 Q C 2.041 178.039 176.000 -0.003 0.000 0.978 86 Q CA 2.478 58.279 55.803 -0.003 0.000 0.844 86 Q CB -0.625 28.111 28.738 -0.004 0.000 0.898 86 Q HN 0.247 nan 8.270 nan 0.000 0.426 87 T N 1.030 115.583 114.554 -0.003 0.000 2.684 87 T HA -0.148 4.201 4.350 -0.001 0.000 0.267 87 T C 1.076 175.774 174.700 -0.002 0.000 1.036 87 T CA 1.518 63.616 62.100 -0.003 0.000 1.148 87 T CB -0.476 68.389 68.868 -0.004 0.000 0.863 87 T HN 0.380 nan 8.240 nan 0.000 0.436 88 D N 1.041 121.440 120.400 -0.002 0.000 2.178 88 D HA -0.004 4.635 4.640 -0.001 0.000 0.201 88 D C 2.238 178.537 176.300 -0.001 0.000 0.980 88 D CA 1.121 55.120 54.000 -0.001 0.000 0.842 88 D CB -0.399 40.401 40.800 -0.001 0.000 0.948 88 D HN 0.423 nan 8.370 nan 0.000 0.472 89 A N 0.891 123.710 122.820 -0.001 0.000 1.897 89 A HA -0.151 4.168 4.320 -0.001 0.000 0.215 89 A C 1.821 179.405 177.584 -0.001 0.000 1.181 89 A CA 1.424 53.460 52.037 -0.001 0.000 0.620 89 A CB -0.299 18.700 19.000 -0.001 0.000 0.821 89 A HN -0.001 nan 8.150 nan 0.000 0.443 90 D N 0.214 120.613 120.400 -0.002 0.000 2.097 90 D HA -0.128 4.511 4.640 -0.001 0.000 0.195 90 D C 1.833 178.133 176.300 -0.001 0.000 0.989 90 D CA 1.198 55.197 54.000 -0.002 0.000 0.827 90 D CB -0.355 40.443 40.800 -0.002 0.000 0.966 90 D HN 0.506 nan 8.370 nan 0.000 0.456 91 I N 1.007 121.576 120.570 -0.001 0.000 2.226 91 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 91 I C 2.447 178.563 176.117 -0.001 0.000 1.100 91 I CA 1.027 62.326 61.300 -0.001 0.000 1.374 91 I CB -0.193 37.806 38.000 -0.001 0.000 1.057 91 I HN -0.070 nan 8.210 nan 0.000 0.413 92 A N -0.269 122.550 122.820 -0.001 0.000 1.902 92 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 92 A C 2.492 180.076 177.584 -0.000 0.000 1.181 92 A CA 2.282 54.318 52.037 -0.000 0.000 0.623 92 A CB -0.854 18.145 19.000 -0.000 0.000 0.818 92 A HN 0.410 nan 8.150 nan 0.000 0.443 93 S N -1.135 114.564 115.700 -0.001 0.000 2.383 93 S HA -0.220 4.249 4.470 -0.001 0.000 0.227 93 S C 2.213 176.813 174.600 -0.001 0.000 1.026 93 S CA 1.823 60.023 58.200 -0.001 0.000 0.981 93 S CB -0.333 62.867 63.200 -0.001 0.000 0.818 93 S HN 0.596 nan 8.310 nan 0.000 0.472 94 Q N 1.215 121.015 119.800 -0.001 0.000 2.020 94 Q HA -0.058 4.281 4.340 -0.001 0.000 0.202 94 Q C 1.915 177.914 176.000 -0.001 0.000 0.982 94 Q CA 2.044 57.847 55.803 -0.001 0.000 0.838 94 Q CB -0.593 28.145 28.738 -0.001 0.000 0.899 94 Q HN 0.526 nan 8.270 nan 0.000 0.423 95 I N 0.661 121.231 120.570 -0.001 0.000 2.179 95 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 95 I C 2.439 178.556 176.117 -0.000 0.000 1.088 95 I CA 1.775 63.075 61.300 -0.000 0.000 1.357 95 I CB -1.859 36.141 38.000 -0.000 0.000 1.051 95 I HN 0.430 nan 8.210 nan 0.000 0.409 96 S N 0.635 116.335 115.700 -0.000 0.000 2.348 96 S HA -0.054 4.416 4.470 -0.001 0.000 0.221 96 S C 1.569 176.169 174.600 -0.000 0.000 1.033 96 S CA 0.681 58.880 58.200 -0.000 0.000 1.010 96 S CB -1.426 61.774 63.200 -0.000 0.000 0.891 96 S HN 0.400 nan 8.310 nan 0.000 0.442 97 G N 0.000 108.800 108.800 -0.000 0.000 5.446 97 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 97 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 97 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925